John Kendrick

QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis

Paul Sherwood, Alex H. de Vries, Martyn F. Guest et al. · Journal of Molecular Structure THEOCHEM · 2003 · 1K citations

Natural Sciences, Chemical Engineering, Chemistry +14

Report on the sixth blind test of organic crystal structure prediction methods

Anthony M. Reilly, Richard I. Cooper, Claire S. Adjiman et al. · Acta Crystallographica Section B Structural Science Crystal Engineering and Materials · 2016 · 605 citations · Full text

Natural Sciences, Chemistry, Medicinal Chemistry +12

The GAMESS-UK electronic structure package: algorithms, developments and applications

Martyn F. Guest, Ian J. Bush, Paul Sherwood et al. · Molecular Physics · 2005 · 521 citations · Full text

Natural Sciences, Chemistry, Physics +16

Significant progress in predicting the crystal structures of small organic molecules – a report on the fourth blind test

Graeme M. Day, Timothy G. Cooper, Aurora J. Cruz‐Cabeza et al. · Acta Crystallographica Section B Structural Science · 2009 · 446 citations · Full text

Natural Sciences, Chemistry, Computational Chemistry +14

Towards crystal structure prediction of complex organic compounds – a report on the fifth blind test

David A. Bardwell, Claire S. Adjiman, Yelena A. Arnautova et al. · Acta Crystallographica Section B Structural Science · 2011 · 432 citations · Full text

Natural Sciences, Chemistry, Computational Chemistry +13